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MMsINC code: MMs02959106

Type: Neutral
Formula: C₂₁H₁₂ClNO₅S

SMILES:

Clc1ccc(N2C(=O)/C(/SC2=O)=C\c2oc(cc2)-c2cc(ccc2)C(O)=O)cc1

InChI:

InChI=1/C21H12ClNO5S/c22-14-4-6-15(7-5-14)23-19(24)18(29-21(23)27)11-16-8-9-17(28-16)12-2-1-3-13(10-12)20(25)26/h1-11H,(H,25,26)/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6129 kcal/mol

Physical Properties
Molecular Weight: 425.848 g/mol	logS: -7.65897	SlogP: 5.5391	Reactive groups: 0

Topological Properties
Globularity: 0.0652428	Sterimol/B1: 3.62604	Sterimol/B2: 3.90069	Sterimol/B3: 5.43377
Sterimol/B4: 7.64126	Sterimol/L: 14.2886

Surface and Volume Properties
Accessible surface: 622.956	Positive charged surface: 279.363	Negative charged surface: 343.593	Volume: 356
Hydrophobic surface: 441.276	Hydrophilic surface: 181.68

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02959107
PUBCHEM-ZINC02917030